ID: ALA2269551

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O

Molecular Weight: 362.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc([C@H](COCc2ccccc2)Cn2cncn2)c(Cl)c1

Standard InChI:  InChI=1S/C18H17Cl2N3O/c19-16-6-7-17(18(20)8-16)15(9-23-13-21-12-22-23)11-24-10-14-4-2-1-3-5-14/h1-8,12-13,15H,9-11H2/t15-/m0/s1

Standard InChI Key:  DCOOUSWVFMERRI-HNNXBMFYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 362.26

Molecular Weight (Monoisotopic): 361.0749

AlogP: 4.59

#Rotatable Bonds: 7

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.05

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.28

References

1. Arnoldi A, Carzaniga R, Morini G, Merlini L, Farina G..  (2000)  Synthesis, fungicidal activity, and QSAR of a series of 2-dichlorophenyl-3-triazolylpropyl ethers.,  48  (6): [PMID:10888582] [10.1021/jf9906432]

Source

Source(1):

• Scientific Literature